3-(1,4-diazepane-1-carbonyl)aniline

• ChemBase ID: 267383
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCCNCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C12H17N3O/c13-11-4-1-3-10(9-11)12(16)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8,13H2
• InChIKey: YYKQAQJVSHGVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)aniline
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)aniline
• Synonyms: 3-[(1,4-diazepan-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD12131178
• PubChem SID: 164323293
• PubChem CID: 43535374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9151888
• LogD (pH = 7.4): -1.2797102
• Log P: -0.033656333
• Molar Refractivity: 65.251 cm^3
• Polarizability: 24.303793 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.089

Product Information

• Purity: 95%